N-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C20H26N4OS — CID 29311141

IUPACN-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(C)(C)C)cc2)nnc1C1CC1
InChIInChI=1S/C20H26N4OS/c1-5-12-24-18(14-6-7-14)22-23-19(24)26-13-17(25)21-16-10-8-15(9-11-16)20(2,3)4/h5,8-11,14H,1,6-7,12-13H2,2-4H3,(H,21,25)
InChIKeyTYBAKMOKAJPXCH-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.37
Rot. Bonds7

About N-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 29311141) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID29311141
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC NameN-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(SCC(=O)Nc2ccc(C(C)(C)C)cc2)nnc1C1CC1
InChIInChI=1S/C20H26N4OS/c1-5-12-24-18(14-6-7-14)22-23-19(24)26-13-17(25)21-16-10-8-15(9-11-16)20(2,3)4/h5,8-11,14H,1,6-7,12-13H2,2-4H3,(H,21,25)
InChIKeyTYBAKMOKAJPXCH-UHFFFAOYSA-N
XLogP4.37
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 892114
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 19726962
4-[[2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-methylbenzamide
CID 17430539
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 29336466
N-[4-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]propanamide
CID 29385398
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-iodophenyl)acetamide
CID 29336472
N-(5-chloro-2-pyridinyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6469634
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 19726915
4-[[2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 1264581
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19726974
N-tert-butyl-2-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 121498778
N-(4-butan-2-ylphenyl)-2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4035499

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 29311141) is N-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccc(C(C)(C)C)cc2)nnc1C1CC1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is TYBAKMOKAJPXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c1-5-12-24-18(14-6-7-14)22-23-19(24)26-13-17(25)21-16-10-8-15(9-11-16)20(2,3)4/h5,8-11,14H,1,6-7,12-13H2,2-4H3,(H,21,25).
What are the key properties of N-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 370.52 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 29311141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).